The mech\u00ada\u00adnism con\u00adsists of 12 ele\u00admen\u00adtary reac\u00adtion steps and 5 sur\u00adface species, name\u00adly N, H, NH, NH2<\/sub>, and NH3<\/sub>. For many of the met\u00adals, a large por\u00adtion of the sur\u00adface is cov\u00adered by adsor\u00adbates. For these met\u00adals, repul\u00adsive adsor\u00adbate-adsor\u00adbate inter\u00adac\u00adtions were expect\u00aded to change the bind\u00ading ener\u00adgies of the sur\u00adface species, there\u00adby chang\u00ading the ele\u00admen\u00adtary reac\u00adtion acti\u00adva\u00adtion bar\u00adri\u00aders and mod\u00adi\u00adfy\u00ading the cat\u00adalyt\u00adic activ\u00adi\u00adty [1]. Cov\u00ader\u00adage depen\u00addant atom\u00adic heats of chemisorp\u00adtion were cal\u00adcu\u00adlat\u00aded through DFT using the Vien\u00adna Ab-ini\u00adtio Sim\u00adu\u00adla\u00adtion Pack\u00adage (VASP) for the var\u00adi\u00adous tran\u00adsi\u00adtion met\u00adal cat\u00ada\u00adlysts. Cov\u00ader\u00adage depen\u00addant mol\u00ade\u00adc\u00adu\u00adlar bind\u00ading ener\u00adgies were cal\u00adcu\u00adlat\u00aded using a method based on scal\u00ading rela\u00adtion\u00adships pub\u00adlished by Abild-Ped\u00ader\u00adson et al. [2] and acti\u00adva\u00adtion bar\u00adri\u00aders were cal\u00adcu\u00adlat\u00aded through the bond-order con\u00adser\u00adva\u00adtion (BOC) method [3].<\/p>\n Inclu\u00adsion of the inter\u00adac\u00adtion para\u00adme\u00adters to the mod\u00adels result\u00aded in reduced nitro\u00adgen cov\u00ader\u00adages and a peak shift in the vol\u00adcano curve. The con\u00adver\u00adsions were plot\u00adted against the char\u00adac\u00adter\u00adis\u00adtic nitro\u00adgen heat of chemisorp\u00adtion for each met\u00adal, which was found to be an ade\u00adquate descrip\u00adtor for this reac\u00adtion. The vol\u00adcano curve of the con\u00adver\u00adsions cal\u00adcu\u00adlat\u00aded through the micro\u00adki\u00adnet\u00adic mod\u00adels are in good agree\u00adment with exper\u00adi\u00admen\u00adtal data of sin\u00adgle met\u00adal cat\u00ada\u00adlysts by Gan\u00adley and cowork\u00aders [4]. The max\u00adi\u00admum activ\u00adi\u00adty was found at a nitro\u00adgen heat of chemisorp\u00adtion of approx\u00adi\u00admate\u00adly 130 kcal\/mol.<\/p>\n A DFT study of nitro\u00adgen bind\u00ading ener\u00adgies on Pt-3d bimetal\u00adlic sur\u00adfaces showed a bind\u00ading ener\u00adgy of 131 kcal\/mol on the Ni-Pt-Pt sur\u00adface, indi\u00adcat\u00ading that it could be a poten\u00adtial\u00adly active cat\u00ada\u00adlyst; there\u00adfore sur\u00adface sci\u00adence exper\u00adi\u00adments were per\u00adformed to assess the micro\u00adki\u00adnet\u00adic mod\u00adel and DFT results. The Ni-Pt-Pt sur\u00adface was found to be more active at decom\u00adpos\u00ading ammo\u00adnia at low tem\u00adper\u00ada\u00adtures and des\u00adorbed nitro\u00adgen at low\u00ader tem\u00adper\u00ada\u00adtures than a Ru(0001) sur\u00adface [5], cur\u00adrent\u00adly the most active sin\u00adgle met\u00adal cat\u00ada\u00adlyst 2009 Spring Sym\u00adpo\u00adsium Danielle A. Hans\u00adgen Depart\u00adment of Chem\u00adi\u00adcal Engi\u00adneer\u00ading Uni\u00adver\u00adsi\u00adty of Delaware Newark, DE Abstract \u2014 The ammo\u00adnia decom\u00adpo\u00adsi\u00adtion reac\u00adtion has recent\u00adly received increased atten\u00adtion due to the pos\u00adsi\u00adbil\u00adi\u00adty of ammo\u00adnia being used as a hydro\u00adgen stor\u00adage medi\u00adum in a pos\u00adsi\u00adble hydro\u00adgen econ\u00ado\u00admy. We have explored this decom\u00adpo\u00adsi\u00adtion reac\u00adtion through mul\u00adti\u00adscale micro\u00adki\u00adnet\u00adic mod\u00adel\u00ading [\u2026]<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"ngg_post_thumbnail":0,"footnotes":""},"categories":[15],"tags":[52],"class_list":["post-633","post","type-post","status-publish","format-standard","hentry","category-abstracts","tag-symposium"],"_links":{"self":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/633","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/comments?post=633"}],"version-history":[{"count":11,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/633\/revisions"}],"predecessor-version":[{"id":3363,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/633\/revisions\/3363"}],"wp:attachment":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/media?parent=633"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/categories?post=633"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/tags?post=633"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\nDanielle A. Hans\u00adgen<\/strong>
\nDepart\u00adment of Chem\u00adi\u00adcal Engi\u00adneer\u00ading
\nUni\u00adver\u00adsi\u00adty of Delaware
\nNewark, DE<\/em>
\n
\nAbstract<\/strong> \u2014 The ammo\u00adnia decom\u00adpo\u00adsi\u00adtion reac\u00adtion has recent\u00adly received increased atten\u00adtion due to the pos\u00adsi\u00adbil\u00adi\u00adty of ammo\u00adnia being used as a hydro\u00adgen stor\u00adage medi\u00adum in a pos\u00adsi\u00adble hydro\u00adgen econ\u00ado\u00admy. We have explored this decom\u00adpo\u00adsi\u00adtion reac\u00adtion through mul\u00adti\u00adscale micro\u00adki\u00adnet\u00adic mod\u00adel\u00ading for a num\u00adber of tran\u00adsi\u00adtion met\u00adal cat\u00ada\u00adlysts, includ\u00ading Cu, Pt, Ir, Ru, Pd, Rh, Co, Ni, Fe, W, and Mo, to bet\u00adter under\u00adstand the reac\u00adtion mech\u00ada\u00adnism. An under\u00adstand\u00ading of the reac\u00adtion mech\u00ada\u00adnism and elec\u00adtron\u00adic prop\u00ader\u00adties of these met\u00adals has giv\u00aden insight into how to tai\u00adlor cat\u00ada\u00adlysts to improve cat\u00adalyt\u00adic activ\u00adi\u00adty for this reac\u00adtion.<\/p>\n
\n
\nSpeaker\u2019s Biog\u00adra\u00adphy<\/strong> \u2014 Danielle Hans\u00adgen received her Bachelor\u2019s degree in chem\u00adi\u00adcal engi\u00adneer\u00ading in 2005 from the Uni\u00adver\u00adsi\u00adty of Wash\u00ading\u00adton. She is cur\u00adrent\u00adly a third year, PhD can\u00addi\u00addate in chem\u00adi\u00adcal engi\u00adneer\u00ading at the Uni\u00adver\u00adsi\u00adty of Delaware. She is advised by Dr. Dion G. Vla\u00adchos and Dr. Jing\u00adguang G. Chen and is work\u00ading on the ratio\u00adnal design of cat\u00ada\u00adlysts for the ammo\u00adnia decom\u00adpo\u00adsi\u00adtion reac\u00adtion.<\/p>\n","protected":false},"excerpt":{"rendered":"